3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-3.5815 2.6718 0.1032 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 -0.7664 2.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 -0.6785 0.2557 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 0.3587 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1268 -0.2811 -0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0515 -1.0397 0.6117 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5492 0.3113 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 0.0739 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 1.7320 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 -0.5618 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3673 -0.6564 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 0.6755 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -1.6354 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 1.0287 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -1.2823 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 0.0498 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 0.7513 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 -0.8082 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1939 -2.1203 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 0.5128 1.9965 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0374 -0.6702 1.0112 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3230 1.0593 0.7833 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3805 0.3783 -2.2839 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2624 -0.9871 -1.5753 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9513 0.6292 -1.5868 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1237 1.9543 -0.9129 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2270 1.9390 0.8952 H 1 0 0 0 0 0 0 0 0 0 0 0
3.5356 2.5046 -0.0950 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5829 -1.4690 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 -0.7176 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 0.2783 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 -1.1930 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0863 1.4444 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 -2.6769 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 -2.0444 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 0.3102 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 6 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
M ISO 8 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2
M ISO 1 28 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
4.2 InChl
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1/i2D3,3D3,4D3
4.3 InChlKey
NDPTTXIBLSWNSF-OFXFPARESA-N
4.4 Canonical SMILES
CC(C(C1=CC(=CC=C1)Cl)O)NC(C)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])N[C@@H](C)[C@H](C1=CC(=CC=C1)Cl)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
